1-nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate

C11H13N4O4S- — CID 69408736

IUPAC1-nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate
SMILESCc1cc(C)c(S(=O)[O-])c(C)c1.O=[N+]([O-])n1cncn1
InChIInChI=1S/C9H12O2S.C2H2N4O2/c1-6-4-7(2)9(12(10)11)8(3)5-6;7-6(8)5-2-3-1-4-5/h4-5H,1-3H3,(H,10,11);1-2H/p-1
InChIKeyIGAYFUSXPZBSKB-UHFFFAOYSA-M
MW297.32 g/mol
LogP1.17
Rot. Bonds2

About 1-nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate

1-nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate (PubChem CID 69408736) has the molecular formula C11H13N4O4S- and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate.

Molecular Properties

Compound Name1-nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate
PubChem CID69408736
Molecular FormulaC11H13N4O4S-
Molecular Weight297.32 g/mol
Exact Mass297.07
IUPAC Name1-nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate
SMILESCc1cc(C)c(S(=O)[O-])c(C)c1.O=[N+]([O-])n1cncn1
InChIInChI=1S/C9H12O2S.C2H2N4O2/c1-6-4-7(2)9(12(10)11)8(3)5-6;7-6(8)5-2-3-1-4-5/h4-5H,1-3H3,(H,10,11);1-2H/p-1
InChIKeyIGAYFUSXPZBSKB-UHFFFAOYSA-M
XLogP1.17
TPSA113.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate?
The IUPAC name of 1-nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate (CID 69408736) is 1-nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate.
What is the SMILES notation for 1-nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate?
The canonical SMILES for 1-nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate is Cc1cc(C)c(S(=O)[O-])c(C)c1.O=[N+]([O-])n1cncn1.
What is the InChIKey of 1-nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate?
The InChIKey is IGAYFUSXPZBSKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O2S.C2H2N4O2/c1-6-4-7(2)9(12(10)11)8(3)5-6;7-6(8)5-2-3-1-4-5/h4-5H,1-3H3,(H,10,11);1-2H/p-1.
What are the key properties of 1-nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate?
1-nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate has a molecular weight of 297.32 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate is sourced from PubChem (CID 69408736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).